methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate

C21H23N3O5S — CID 70026530

IUPACmethyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=CC(C)Nc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N2
InChIInChI=1S/C21H23N3O5S/c1-13(22-15-6-8-16(9-7-15)24(2)30(4,27)28)11-18-17-12-14(21(26)29-3)5-10-19(17)23-20(18)25/h5-13,22H,1-4H3,(H,23,25)
InChIKeySNOWRLWDRDOHDR-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.71
Rot. Bonds6

About methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate

methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate (PubChem CID 70026530) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate
PubChem CID70026530
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namemethyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=CC(C)Nc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N2
InChIInChI=1S/C21H23N3O5S/c1-13(22-15-6-8-16(9-7-15)24(2)30(4,27)28)11-18-17-12-14(21(26)29-3)5-10-19(17)23-20(18)25/h5-13,22H,1-4H3,(H,23,25)
InChIKeySNOWRLWDRDOHDR-UHFFFAOYSA-N
XLogP2.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate
CID 54389733
methyl 3-methylidene-2-oxo-1H-indole-5-carboxylate
CID 59474018
dimethyl 5-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,3-dicarboxylate
CID 133186767
dimethyl 2-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzene-1,4-dicarboxylate
CID 133164924
methyl 4-chloro-3-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanoylamino]benzoate
CID 133262134
methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 58662761
methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
CID 57159961
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
N-[4-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 977789
methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate
CID 73018720
N-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 900640
methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate
CID 136589803

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate (CID 70026530) is methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=CC(C)Nc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N2.
What is the InChIKey of methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate?
The InChIKey is SNOWRLWDRDOHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-13(22-15-6-8-16(9-7-15)24(2)30(4,27)28)11-18-17-12-14(21(26)29-3)5-10-19(17)23-20(18)25/h5-13,22H,1-4H3,(H,23,25).
What are the key properties of methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate?
methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate is sourced from PubChem (CID 70026530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).